4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-piperidin-3-ylacetyl]amino]benzoic acid

C24H24ClN7O4 — CID 90908173

About 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-piperidin-3-ylacetyl]amino]benzoic acid

4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-piperidin-3-ylacetyl]amino]benzoic acid (PubChem CID 90908173) has the molecular formula C24H24ClN7O4 and a molecular weight of 509.95 g/mol. Its IUPAC name is 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-piperidin-3-ylacetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-piperidin-3-ylacetyl]amino]benzoic acid
• PubChem CID: 90908173
• Molecular Formula: C24H24ClN7O4
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.16
• IUPAC Name: 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-piperidin-3-ylacetyl]amino]benzoic acid
• SMILES: O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@H](C(=O)Nc1ccc(C(=O)O)cc1)C1CCCNC1
• InChI: InChI=1S/C24H24ClN7O4/c25-18-6-9-20(32-14-27-30-31-32)16(12-18)5-10-21(33)29-22(17-2-1-11-26-13-17)23(34)28-19-7-3-15(4-8-19)24(35)36/h3-10,12,14,17,22,26H,1-2,11,13H2,(H,28,34)(H,29,33)(H,35,36)/t17?,22-/m0/s1
• InChIKey: RGPXSCCFAZNTCC-UGNFMNBCSA-N
• XLogP: 2.15
• TPSA: 151.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-piperidin-3-ylacetyl]amino]benzoic acid?

The IUPAC name of 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-piperidin-3-ylacetyl]amino]benzoic acid (CID 90908173) is 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-piperidin-3-ylacetyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-piperidin-3-ylacetyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-piperidin-3-ylacetyl]amino]benzoic acid is O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@H](C(=O)Nc1ccc(C(=O)O)cc1)C1CCCNC1.

What is the InChIKey of 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-piperidin-3-ylacetyl]amino]benzoic acid?

The InChIKey is RGPXSCCFAZNTCC-UGNFMNBCSA-N. The full InChI is InChI=1S/C24H24ClN7O4/c25-18-6-9-20(32-14-27-30-31-32)16(12-18)5-10-21(33)29-22(17-2-1-11-26-13-17)23(34)28-19-7-3-15(4-8-19)24(35)36/h3-10,12,14,17,22,26H,1-2,11,13H2,(H,28,34)(H,29,33)(H,35,36)/t17?,22-/m0/s1.

What are the key properties of 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-piperidin-3-ylacetyl]amino]benzoic acid?

4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-piperidin-3-ylacetyl]amino]benzoic acid has a molecular weight of 509.95 g/mol, XLogP of 2.15, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-piperidin-3-ylacetyl]amino]benzoic acid is sourced from PubChem (CID 90908173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).